Update DU Content

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/SPRUCE

  • Role-based/Computational Chemist

  • Solution-based/Virtual-screening/Target Preparation

  • Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation

  • Task-based/Target Prep & Analysis/Protein Preparation

Description

This floe uses OEBio function OEUpdateDesignUnit to update a component of a design unit based on input and selection. The required input is a dataset with an OEDesignUnit in the initializer port and a dataset with molecules that can be used to update the design unit.

Promoted Parameters

Title in user interface (promoted name)

Update Options

DU for Updating (du): Dataset containing the DU to update

  • Required

  • Type: data_source

Update Component (component): Component in design unit to update.

  • Required

  • Type: string

  • Default: ligand

  • Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’]

Add hydrogens to DU (add_hydrogen switch): If off, then the DU will not be (re-)protonated. If on, then missing hydrogens are protonated and partial charges will be recomputed.

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]